Information card for entry 1515390

Structure parameters

• Formula: C33 H39 N O6 S
• Calculated formula: C33 H39 N O6 S
• SMILES: S([C@@H]1C[C@@]2(CC(=O)CCC2)[C@@]2([C@H](C1)C(=O)OCC)c1ccccc1N(C2=O)C(=O)OC(C)(C)C)Cc1ccccc1
• Title of publication: Direct Remote Asymmetric Bisvinylogous 1,4-Additions of Cyclic 2,5-Dienones to Nitroalkenes.
• Authors of publication: Zhou, Zhi; Feng, Xin; Yin, Xiang; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2370 - 2373
• a: 9.3751 ± 0.0016 Å
• b: 9.8572 ± 0.0017 Å
• c: 16.631 ± 0.003 Å
• α: 90°
• β: 101.792 ± 0.002°
• γ: 90°
• Cell volume: 1504.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No